Related papers: Relationship between Structure and Dynamics of an …
The atomic structure of the supercooled liquid has often been discussed as a key source of glass formation in metals. The presence of icosahedrally-coordinated clusters and their tendency to form networks have been identified as one…
The discovery of quasicrystals 30 years ago challenged our understanding of order at the atomic scale. While quasicrystals possess long-range orientational order they lack translation periodicity. Structurally complex, yet crystalline…
The dynamics of supercooled liquids slow down and become increasingly heterogeneous as they are cooled. Recently, local structural variables identified using machine learning, such as "softness", have emerged as predictors of local…
A two-dimensional system of soft particles interacting via a two-length-scale potential is studied. Density functional theory and Brownian dynamics simulations reveal a fluid phase and two crystalline phases with different lattice spacing.…
Between space crystals and amorphous materials there exists a third class of aperiodic structures which lack translational symmetry but reveal long-range order. They are dubbed quasi-crystals and their formation, similarly as the formation…
We investigate the self-assembly of amphiphilic nanocubes under rest and shear using molecular dynamics (MD) simulations and kinetic Monte Carlo (KMC) calculations. These particles combine both interaction and shape anisotropy, making them…
Living organisms are molecular systems with self-sustained dynamics via energy conversion through molecular cooperation, resulting in highly complex macroscopic behaviors. Construction of such autonomous macroscopic dynamics at a molecular…
We examine the structure and dynamics of small isolated $N$-particle clusters interacting via short-ranged Morse potentials. "Ideally preprared ensembles" obtained via exact enumeration studies of sticky hard sphere packings serve as…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Gels in soft-matter systems are an important nonergodic state of matter. We study a colloid-polymer mixture which is quenched by increasing the polymer concentration, from a fluid to a gel. Using confocal microscopy, we study both the…
Understanding the growth of quasicrystals poses a challenging problem, not the least because the quasiperiodic order present in idealized mathematical models of quasicrystals prohibit simple local growth algorithms. This can only be…
We investigate the static and dynamic properties of a weakly polydisperse hard sphere system in the deeply supercooled state, i.e. at densities higher than that corresponding to the mode-coupling transition. The structural analysis reveals…
We introduce a simple, fast, and easy to implement unsupervised learning algorithm for detecting different local environments on a single-particle level in colloidal systems. In this algorithm, we use a vector of standard bond-orientational…
We explore an instantaneous decoherence correction (IDC) approach for the decoherence and energy relaxation in the quantum-classical dynamics of charge transport in organic semiconducting crystals. These effects, originating from…
Microstructure modifications induced by sliding a WC-Co indenter in scratch tests on the surface of a single phase AlCuFe icosahedral quasicrystal (IQC) was studied by scanning electron microscopy (SEM) and transmission electron microscopy…
The process of crystallization is often understood in terms of the fundamental microstructural elements of the crystallite being formed, such as surface orientation or the presence of defects. Considerably less is known about the role of…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
Creating materials with structure that is independently controllable at a range of scales requires breaking naturally occurring hierarchies. Breaking these hierarchies can be achieved via the decoupling of building block attributes from…
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
Complex colloidal cluster morphologies are desirable for the fabrication of advanced materials, such as photonic crystals and meta-materials, and can be formed through evaporation-driven packing. By coupling lattice Boltzmann and discrete…